(2R,3R,6R)-5-(1-ethyl-1H-pyrazole-3-carbonyl)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 447119
• Molecular Formular: C21H26N4O
• Molecular Mass: 350.45734
• Monoisotopic Mass: 350.21066147
• SMILES: N1(C(=O)c2nn(cc2)CC)[C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1
• Canonical SMILES: CCn1ccc(n1)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C21H26N4O/c1-2-24-13-10-18(22-24)21(26)25-14-17(15-6-4-3-5-7-15)20-19(25)16-8-11-23(20)12-9-16/h3-7,10,13,16-17,19-20H,2,8-9,11-12,14H2,1H3/t17-,19+,20+/m0/s1
• InChIKey: DUNYQICYTJOPFJ-DFQSSKMNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-5-(1-ethyl-1H-pyrazole-3-carbonyl)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3R,6R)-5-(1-ethylpyrazole-3-carbonyl)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (3R*,3aR*,7aR*)-1-[(1-ethyl-1H-pyrazol-3-yl)carbonyl]-3-phenyloctahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.18015549
• LogD (pH = 7.4): 1.5917975
• Log P: 2.378735
• Molar Refractivity: 113.2581 cm^3
• Polarizability: 39.088413 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.25
• LOG S: -2.82
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 3